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A finite element method is presented to compute time harmonic microwave fields in three dimensional configurations. Nodal-based finite elements have been coupled with an absorbing boundary condition to solve open boundary problems. This…
Transforming planar mesoscale devices into precise 3-D architectures is vital for next-generation flexible electronics, implants, and adaptive optics, yet wafer-based manufacturing to free-standing 3-D structures remain elusive. We…
We introduce MENO (''Matrix Exponential-based Neural Operator''), a hybrid surrogate modeling framework for efficiently solving stiff systems of ordinary differential equations (ODEs) that exhibit a sparse nonlinear structure. In such…
A method for adaptive model order reduction for nonsmooth discrete element simulation is developed and analysed in numerical experiments. Regions of the granular media that collectively move as rigid bodies are substituted with rigid bodies…
Neuromorphic hardware platforms can significantly lower the energy overhead of a machine learning inference task. We present a design-technology tradeoff analysis to implement such inference tasks on the processing elements (PEs) of a Non-…
This paper compares two approaches for investigating the near-surface composition profile that results from surface segregation in the so-called Cantor alloy, an equi-molar alloy of CoCrFeMnNi. One approach consists of atomistic computer…
Molecular modeling at the quantum level requires choosing a parameterization of the wavefunction that both respects the required particle symmetries, and is scalable to systems of many particles. For the simulation of fermions, valid…
The electronic properties of epitaxial heterojunctions consisting of the prototypical perovskite oxide semiconductor,n-SrTiO3 and the high-mobility Group IV semiconductor p-Ge have been investigated. Hard x-ray photoelectron spectroscopy…
Next-generation nano and quantum devices have increasingly complex 3D structure. As the dimensions of these devices shrink to the nanoscale, their performance is often governed by interface quality or precise chemical or dopant composition.…
As it is getting increasingly difficult to achieve gains in the density and power efficiency of microelectronic computing devices because of lithographic techniques reaching fundamental physical limits, new approaches are required to…
Semiempirical molecular orbital (SEMO) models based on the neglect of diatomic differential overlap (NDDO) approximation efficiently solve the self-consistent field equations by rather drastic approximations. The computational efficiency…
The traditional display of elements in the periodic table is convenient for the study of chemistry and physics. However, the atomic number alone is insufficient for training statistical machine learning models to describe and extract…
Most large engineering structures are described as assemblies of plates and shells and they are computed as such using adhoc Finite Element packages. In fact their computation in 3D would be much too costly. In this framework, the…
2D materials hold transformative promise for next-generation nanoelectronics. However, successfully integrating these materials from laboratory-scale discoveries into real-world devices depends on precisely controlling their properties,…
Development of quantum architectures during the last decade has inspired hybrid classical-quantum algorithms in physics and quantum chemistry that promise simulations of fermionic systems beyond the capability of modern classical computers,…
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic…
The marriage between a two-dimensional layered material (2DLM) and a complex transition metal oxide (TMO) results in a variety of physical and chemical phenomena that would not have been achieved in either material alone. Interesting recent…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density functional theory using localized basis functions, which directly computes selected elements of the density matrix by…
Nowadays electrical impedance spectroscopy (EIS) has become an advanced experimental technique with a wide range of applications: from simple passive circuits diagnostics to semiconductor high-end device development and breakthrough…